sodium 1,3-dioxo-1H,2H,3H-benzo[e]isoindol-2-olate

• ChemBase ID: 295380
• Molecular Formular: C12H6NNaO3
• Molecular Mass: 235.17071
• Monoisotopic Mass: 235.02453734
• SMILES: c1ccc2c(c1)ccc1c2C(=O)N(C1=O)[O-].[Na+]
• Canonical SMILES: [O-]N1C(=O)c2c(C1=O)c1ccccc1cc2.[Na+]
• InChI: InChI=1S/C12H6NO3.Na/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13(11)16;/h1-6H;/q-1;+1
• InChIKey: HDCIEXDGKJGRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3-dioxo-1H,2H,3H-benzo[e]isoindol-2-olate
• IUPAC Traditional name: sodium 1,3-dioxobenzo[e]isoindol-2-olate
• Synonyms: N,N-(1,8-Naphthalyl)hydroxylamine sodium salt; N-Hydroxy-1,8-naphthalimide sodium salt; N-羟基-1,8-萘二甲酰亚胺钠

Database IDs

• CAS Number: 6207-89-2
• MDL Number: MFCD00006923
• Beilstein Number: 4282212
• PubChem SID: 180680911
• PubChem CID: 43835309

CALCULATED PROPERTIES

• Acid pKa: 7.4094973
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.674424
• LogD (pH = 7.4): 1.3851931
• Log P: 1.679718
• Molar Refractivity: 56.4079 cm^3
• Polarizability: 21.976223 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%